| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@@H](c1ccccc1Br)NC(=O)c2ccccc2I |
| Molar mass | 428.91845 |
| Pressure | 1 |
| Basis set | 3-21G |
| HOMO-LUMO gap | 11.75604 |
| Number of basis functions | 235 |
| Zero Point Vibrational Energy | 0.265955 |
| InChI | InChI=1/C15H13BrINO/c1-10(11-6-2-4-8-13(11)16)18-15(19)12-7-3-5-9-14(12)17/h2-10H,1H3,(H,18,19)/t10-/m0/s1/f/h18H |
| Number of occupied orbitals | 103 |
| Energy at 0K | -10148.63224 |
| Input SMILES | C[C@@H](c1ccccc1Br)NC(=O)c1ccccc1I |
| Number of orbitals | 235 |
| Number of virtual orbitals | 132 |
| Standard InChI | InChI=1S/C15H13BrINO/c1-10(11-6-2-4-8-13(11)16)18-15(19)12-7-3-5-9-14(12)17/h2-10H,1H3,(H,18,19)/t10-/m0/s1 |
| Total Energy | -10148.615992 |
| Entropy | 2.196076D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -10148.615048 |
| Standard InChI Key | InChIKey=RCMYRHHMMWKNFX-JTQLQIEISA-N |
| Final Isomeric SMILES | C[C@H](NC(=O)[C]1[CH][CH][CH][CH][C]1I)[C]2[CH][CH][CH][CH][C]2Br |
| SMILES | C[C@@H]([C]1[CH][CH][CH][CH][C]1Br)NC(=O)[C]1[CH][CH][CH][CH][C]1I |
| Gibbs energy | -10148.680524 |
| Thermal correction to Energy | 0.282204 |
| Thermal correction to Enthalpy | 0.283148 |
| Thermal correction to Gibbs energy | 0.217671 |
